[gmx-users] position of water molecules during the simulation time
jalemkul at vt.edu
Wed May 3 14:09:08 CEST 2017
On 5/3/17 2:33 AM, Nikhil Maroli wrote:
> Dear all,
> I wanted to calculate the position of the water molecules during the
> simulation time. This is for understanding the movements of water molecules
> through a channel protein. How I can get this information using gromacs.
> I'm looking for something like this in Fig (b)
This can be done with gmx traj -ox -z. Choose which waters to monitor via gmx
select or some other suitable criteria.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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